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ENAMINE-ZINC05578169

 MMsINC code: MMs01625194
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2cc(NC(=O)CSc3ccccc3C)ccc2nc1C
InChI:   InChI=1/C17H16N2OS2/c1-11-5-3-4-6-15(11)21-10-17(20)19-13-7-8-14-16(9-13)22-12(2)18-14/h3-9H,10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=82.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -5.24058  SlogP: 4.64394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013769  Sterimol/B1: 2.14066  Sterimol/B2: 2.57115  Sterimol/B3: 3.48244
  Sterimol/B4: 7.14785  Sterimol/L: 19.2881 
 
 Surface and Volume Properties
  Accessible surface: 579.92  Positive charged surface: 320.807  Negative charged surface: 259.113  Volume: 304.75
  Hydrophobic surface: 490.344  Hydrophilic surface: 89.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.